Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Valence Bond Theory and Hybridized Orbitals

Valence Bond Theory and Hybridized Orbitals

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...

Spin–Spin Coupling: One-Bond Coupling

Spin–Spin Coupling: One-Bond Coupling

Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Universality of shocks in conserved driven single-file motions with bottlenecks.

Physical review. E·2026

Same author

Stationary densities and delocalized domain walls in asymmetric exclusion processes competing for finite pools of resources.

Physical review. E·2026

Same author

Insights Into Virus-Encoded RNA Silencing Suppressors Across Viral Families: A Focus on Viruses Infecting Solanaceae Crops.

Physiologia plantarum·2026

Same author

Updated insight into the pathophysiology of premenstrual dysphoric disorder and therapeutic approaches.

Journal of affective disorders·2026

Same author

Immunotherapy in triple-negative breast cancer: From molecular mechanisms to precision medicine-overcoming resistance and optimizing clinical outcomes.

Critical reviews in oncology/hematology·2026

Same author

Mixed fungal infection in immunocompetent Dengue patient.

Indian journal of medical microbiology·2026

Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026

Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026

Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026

Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026

Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026

Same journal

Photodynamics of amino acids under UV excitation: Extraterrestrial amino acids.

The Journal of chemical physics·2026

See all related articles

Search research articles

Related Experiment Video

Updated: May 18, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Vibrational multi-reference coupled cluster theory in bosonic representation.

Subrata Banik¹, Sourav Pal, M Durga Prasad

¹Physical Chemistry Division, National Chemical Laboratory, Pune 411008, India.

The Journal of Chemical Physics

|September 25, 2012

Summary

This summary is machine-generated.

A new vibrational multi-reference coupled cluster method accurately calculates molecular vibrational excitation energies. This computational chemistry approach shows good agreement with established methods for ozone and formaldehyde molecules.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Related Experiment Videos

Last Updated: May 18, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

Computational Chemistry
Molecular Physics
Quantum Chemistry

Background:

Calculating vibrational excitation energies is crucial for understanding molecular behavior.
Accurate theoretical methods are needed for complex polyatomic molecules.
Existing methods may face challenges with accuracy or computational cost.

Purpose of the Study:

To develop and implement a novel vibrational multi-reference coupled cluster (MRCC) method.
To assess the accuracy of the developed vibrational MRCC method for polyatomic molecules.
To compare the results with a high-level benchmark method, full vibrational configuration interaction (FVCI).

Main Methods:

Development of the vibrational multi-reference coupled cluster (MRCC) method.
Application of the vibrational MRCC method to ozone and formaldehyde.
Comparison of MRCC results with converged full vibrational configuration interaction (FVCI) calculations.

Main Results:

The vibrational MRCC method was successfully implemented.
Calculated vibrational excitation energies for ozone and formaldehyde were obtained.
Good agreement was observed between the vibrational MRCC method and converged FVCI for lower vibrational states.

Conclusions:

The developed vibrational MRCC method is a viable and accurate approach for calculating vibrational excitation energies.
The method shows promise for studying vibrational spectra of polyatomic molecules.
Further applications of this method can advance molecular spectroscopy and dynamics.